68918382 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 22 23 23 23 14 22 10 7 8 31 5 9 10 6 7 24 8 25 26 27 28 29 30 12 13 11 14 15 16 32 17 33 19 20 34 18 35 18 36 37 21 38 21 39 40 23 41 42 43 44 45 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 5 4 6 7 24 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 3.732 4.5981 6.8301 6.3301 6.3301 5.5211 7.1391 5.8301 7.1962 5.4641 5.4641 7.1962 8.0622 4.5981 6.3301 8.0622 8.9282 8.9282 4.5981 6.3301 5.4641 2.866 2 6.8826 4.9547 5.2111 7.4491 7.7055 5.8949 5.2237 7.1946 6.6592 8.0622 6.8671 8.0622 9.4651 9.4651 4.0611 6.8671 5.4641 2.4675 3.2646 2.31 1.4631 1.69 -1.2702 0.2298 2.7686 0.2298 1.2298 1.8176 1.8176 2.7686 -0.2702 -0.2702 -1.2702 -1.2702 0.2298 -1.7702 -1.7702 -1.7702 -0.2702 -1.2702 -2.7702 -2.7702 -3.2702 -1.7702 -1.2702 0.9483 2.0698 1.2806 1.2806 2.0698 3.3852 2.8975 3.2702 -1.5802 0.8498 -1.4602 -2.3902 0.0398 -1.5802 -3.0802 -3.0802 -3.8902 -2.2452 -2.2452 -0.7333 -0.9602 -1.8072 5 8 8 8 8 8 8 8 8 8 8 8 8 5 9 9 11 11 12 13 14 15 16 17 19 20 4 12 13 14 15 16 17 19 20 18 18 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 384 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B2000400000000000000000000000000160000000306000000000000000014000001E04100000000C28C5D804B2C183C00008880225525000820000250A100888990864C8086032E0D591942108609600E8C9871888008E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethylsulfanyl-N-phenyl-N-[(3S)-pyrrolidin-3-yl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(ethylthio)-N-phenyl-N-[(3S)-3-pyrrolidinyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethylsulfanyl-<I>N</I>-phenyl-<I>N</I>-[(3<I>S</I>)-pyrrolidin-3-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethylsulfanyl-N-phenyl-N-[(3S)-pyrrolidin-3-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-ethylsulfanyl-N-phenyl-N-[(3S)-pyrrolidin-3-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(ethylthio)-N-phenyl-N-[(3S)-pyrrolidin-3-yl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H22N2OS/c1-2-23-18-11-7-6-10-17(18)19(22)21(16-12-13-20-14-16)15-8-4-3-5-9-15/h3-11,16,20H,2,12-14H2,1H3/t16-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UJMVEVQQZUSFLL-INIZCTEOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.14528450 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H22N2OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCSC1=CC=CC=C1C(=O)N(C2CCNC2)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCSC1=CC=CC=C1C(=O)N([C@H]2CCNC2)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 57.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.14528450 23 1 1 0 0 0 0 0 1 -1